A pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation

Q. Cai, A. Buts, N. A. Seaton*, M. J. Biggs

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)


A hybrid molecular dynamics simulation/pore network model (MD/PNM) approach is developed for predicting diffusion in nanoporous carbons. This approach is computationally fast, and related to the structure of the real material. The PNM takes into account both the geometrical (a distribution of pore sizes) and topological (the pore network connectivity) characteristics of nanoporous carbons, which are obtained by analysing adsorption data. The effective diffusion coefficient is calculated by taking the transport diffusion coefficients in single slit-shaped model pores from MD simulation and then computing the effective value over the PNM. The reliability of this approach is evaluated by comparing the results of the PNM analysis with a more rigorous, but much slower, simulation applied to a realistic model material, the virtual porous carbon (VPC). We obtain good agreement between the diffusion coefficients for the PNM and the VPC, indicating the reliability of the hybrid MD/PNM method and it can be used in industry for materials design.

Original languageEnglish
Pages (from-to)3319-3327
Number of pages9
JournalChemical Engineering Science
Issue number13
Publication statusPublished - Jul 2008


  • Adsorption
  • Diffusion
  • Molecular dynamics
  • Nanoporous carbons
  • Pore network model

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering


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